(3-Benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate

Details

• Internal ID: 2c6d2c5c-b12c-4303-af9f-2480914a3ee9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
• SMILES (Canonical): COC1C(C=CC2C1(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
• SMILES (Isomeric): COC1C(C=CC2C1(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
• InChI: InChI=1S/C22H20O6/c1-25-19-17(27-21(24)16-10-6-3-7-11-16)12-13-18-22(19,28-18)14-26-20(23)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3
• InChI Key: KLNVBHGVSMXWOX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.12598835 g/mol
• Topological Polar Surface Area (TPSA): 74.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9665	96.65%
Caco-2	+	0.5487	54.87%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7018	70.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7390	73.90%
P-glycoprotein inhibitior	-	0.4747	47.47%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	+	0.5447	54.47%
CYP2C9 substrate	+	0.6156	61.56%
CYP2D6 substrate	-	0.8135	81.35%
CYP3A4 inhibition	-	0.7751	77.51%
CYP2C9 inhibition	-	0.7810	78.10%
CYP2C19 inhibition	-	0.6206	62.06%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.8436	84.36%
CYP2C8 inhibition	+	0.6311	63.11%
CYP inhibitory promiscuity	-	0.6561	65.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8643	86.43%
Carcinogenicity (trinary)	Non-required	0.5224	52.24%
Eye corrosion	-	0.9739	97.39%
Eye irritation	-	0.8505	85.05%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6715	67.15%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.6313	63.13%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6417	64.17%
Acute Oral Toxicity (c)	III	0.5029	50.29%
Estrogen receptor binding	+	0.8208	82.08%
Androgen receptor binding	+	0.5371	53.71%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5955	59.55%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	-	0.5549	55.49%
Honey bee toxicity	-	0.8865	88.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9528	95.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.87%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.11%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.58%	91.11%
CHEMBL5028	O14672	ADAM10	85.47%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.25%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.50%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	81.67%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	80.78%	97.79%

Plants that contains it

• Monanthotaxis buchananii

Cross-Links

• PubChem: 14186968
• LOTUS: LTS0257805
• wikiData: Q105142717